ceriottm / iam-notebooksLinks
Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
☆34Updated 6 months ago
Alternatives and similar repositories for iam-notebooks
Users that are interested in iam-notebooks are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- A Set of Tutorials for the LAMMPS Simulation Package☆38Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆39Updated 9 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- python workflow toolkit☆43Updated 3 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Active Learning for Machine Learning Potentials☆63Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆69Updated 7 months ago
- ☆73Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ☆40Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Statistical Mechanics on Lattices☆91Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated last month
- ☆116Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆33Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated 4 months ago